Chemoinformaics analysis of Vasicol
Molecular Weight | 206.245 | nRot | 2 |
Heavy Atom Molecular Weight | 192.133 | nRig | 12 |
Exact Molecular Weight | 206.106 | nRing | 2 |
Solubility: LogS | -0.871 | nHRing | 1 |
Solubility: LogP | 0.251 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 31.5091 |
nHD | 2 | BPOL | 16.0529 |
QED | 0.686 |
Synth | 2.98 |
Natural Product Likeliness | -0.05 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.727 |
HIA | 0.018 |
CACO-2 | -4.95 |
MDCK | 0.0000478 |
BBB | 0.415 |
PPB | 0.201675 |
VDSS | 3.447 |
FU | 0.794791 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.432 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0.303 |
CYP2d6-sub | 0.817 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.217 |
CL | 6.392 |
T12 | 0.863 |
hERG | 0.025 |
Ames | 0.299 |
ROA | 0.366 |
SkinSen | 0.467 |
Carcinogencity | 0.542 |
EI | 0.063 |
Respiratory | 0.445 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.705732 |